(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone

C17H25N3O — CID 119399417

IUPAC(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H25N3O/c21-17(16-8-4-9-18-16)20-11-5-10-19(12-13-20)14-15-6-2-1-3-7-15/h1-3,6-7,16,18H,4-5,8-14H2/t16-/m0/s1
InChIKeyGDCADNTYYCUMTL-INIZCTEOSA-N
MW287.41 g/mol
LogP1.47
Rot. Bonds3

About (4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone

(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 119399417) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
PubChem CID119399417
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H25N3O/c21-17(16-8-4-9-18-16)20-11-5-10-19(12-13-20)14-15-6-2-1-3-7-15/h1-3,6-7,16,18H,4-5,8-14H2/t16-/m0/s1
InChIKeyGDCADNTYYCUMTL-INIZCTEOSA-N
XLogP1.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119838980
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
CID 119838880
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119838937
3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119306810
[(2R)-pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 104900969
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62825334
benzyl formate;pyrrolidin-1-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 174487902
[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 119880024
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
(2R)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidine-2-carboxamide;dihydrochloride
CID 119872711

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone (CID 119399417) is (4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone is O=C([C@@H]1CCCN1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone?
The InChIKey is GDCADNTYYCUMTL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N3O/c21-17(16-8-4-9-18-16)20-11-5-10-19(12-13-20)14-15-6-2-1-3-7-15/h1-3,6-7,16,18H,4-5,8-14H2/t16-/m0/s1.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone?
(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 287.41 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 119399417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).